Gaussian 09 GINC-KIMIK2123 CBGUSER 000073825 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.06569999999999 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15OO1NN2C3C3CC3C3HHHHHH/rB:;;;s3;s4s5;s5;s3s4;s1s2s6;s3;s7;s7;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24503.inp" -scrdir="/scratch/" chk=000073825.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 5 6 7 7 7 8 9 15 9 5 8 10 6 8 6 7 9 11 12 13 14 1.37 0.9811 1.2483 1.3666 1.3672 1.0114 1.3724 1.3145 1.375 1.4719 1.4322 1.0946 1.0947 1.095 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 9 5 5 8 6 3 3 6 4 4 5 5 5 5 11 11 12 3 3 4 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 15 8 10 10 8 6 7 7 5 9 9 11 12 13 12 13 13 4 14 14 2 6 6 111.6489 107.4374 126.4911 126.0715 104.7542 104.8338 122.3704 132.7958 111.1717 122.3962 126.432 110.573 110.5729 111.8277 108.2752 107.7299 107.7249 111.8028 122.0909 126.1063 120.4144 113.3322 126.2534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 15 15 8 8 10 10 5 5 10 10 8 8 6 6 3 3 7 7 3 3 3 6 6 6 4 4 5 5 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 5 5 5 5 8 8 8 8 6 6 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 2 6 6 7 6 7 4 14 4 14 5 9 3 14 4 9 4 9 11 12 13 11 12 13 1 2 1 2 -0.0385 -179.9766 -0.014 -179.9485 179.9755 0.0409 -0.0106 179.9988 179.9999 0.0093 -0.0397 179.9871 0.0303 -179.9795 0.0335 -179.9946 179.9581 -0.0699 119.9769 -120.1134 -0.0714 -59.9368 59.9728 -179.9851 -0.0917 179.9746 179.9393 0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11532 LenC2= 2144 LenP2D= 8056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.40D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01137 0.01663 0.01717 0.01895 0.02024 0.02089 0.02130 0.02275 0.02299 0.02420 0.06943 0.07301 0.14578 0.16000 0.16000 0.16000 0.16032 0.16219 0.22984 0.24342 0.24848 0.24989 0.25008 0.30355 0.33984 0.34266 0.34279 0.35996 0.36168 0.39496 0.43929 0.45165 0.45777 0.47819 0.50271 0.52001 0.56398 0.60822 0.83756 RFO step: Lambda=-2.70202339D-06. 1 2 3 0.00172198 0.00000694 0.00000000 0.00000626 0.00000380 0.00000380 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63645 1.88188 2.38853 2.63369 2.64890 1.92780 2.66928 2.52887 2.67056 2.83250 2.76868 2.08567 2.08565 2.08801 2.05489 1.88311 1.89362 2.18458 2.20498 1.83375 1.81740 2.15793 2.30786 1.93858 2.18235 2.16225 1.93130 1.93131 1.95040 1.84907 1.89928 1.89932 1.94142 2.14746 2.19431 2.12436 1.98564 2.17318 0.00125 3.14009 -0.00024 -3.14157 3.14152 0.00019 0.00024 -3.14145 -3.14152 -0.00003 -0.00003 -3.14153 -0.00013 3.14157 0.00017 -3.14151 3.14147 -0.00021 2.11878 -2.12028 -0.00072 -1.02246 1.02166 3.14122 0.00101 3.13976 -3.14049 -0.00174 0.00077 -0.00002 -0.00021 -0.00016 -0.00026 -0.00008 -0.00013 -0.00022 -0.00006 0.00019 -0.00045 -0.00002 -0.00002 -0.00021 -0.00002 -0.00015 0.00005 0.00002 -0.00007 0.00010 0.00000 -0.00004 0.00004 -0.00012 0.00008 0.00004 0.00005 0.00004 0.00001 -0.00010 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00024 -0.00004 0.00027 -0.00008 0.00009 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00008 0.00009 -0.00008 0.00009 0.00037 0.00020 -0.00008 0.00003 -0.00018 -0.00011 0.00014 -0.00005 -0.00031 -0.00009 -0.00029 -0.00002 -0.00002 -0.00017 0.00003 -0.00028 0.00045 -0.00014 -0.00031 0.00053 -0.00005 0.00009 -0.00004 -0.00029 0.00045 -0.00015 -0.00013 -0.00013 -0.00012 -0.00032 0.00035 0.00035 -0.00064 0.00033 0.00031 -0.00041 0.00006 0.00035 0.00028 -0.00030 -0.00005 -0.00004 -0.00002 -0.00002 0.00006 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00002 0.00003 0.00027 -0.00028 0.00000 0.00028 -0.00028 0.00000 0.00031 -0.00028 0.00030 -0.00030 0.00197 0.00014 -0.00026 -0.00041 -0.00045 -0.00011 -0.00018 -0.00031 0.00007 0.00057 -0.00125 -0.00003 -0.00003 -0.00068 -0.00007 -0.00144 0.00000 0.00022 -0.00022 0.00008 0.00010 -0.00023 0.00013 -0.00026 0.00043 -0.00017 0.00010 0.00000 0.00023 -0.00125 0.00041 0.00043 0.00009 0.00013 -0.00021 -0.00105 -0.00011 0.00119 -0.00514 0.00564 0.00078 0.00022 0.00042 -0.00014 -0.00063 -0.00028 -0.00026 0.00009 0.00033 0.00022 0.00018 -0.00019 -0.00069 -0.00059 -0.00007 0.00004 0.00107 -0.00041 0.00031 0.00034 -0.00114 -0.00042 -0.00513 0.00600 -0.00525 0.00587 0.00234 0.00035 -0.00033 -0.00038 -0.00063 -0.00023 -0.00003 -0.00036 -0.00025 0.00048 -0.00154 -0.00006 -0.00006 -0.00085 -0.00004 -0.00171 0.00045 0.00008 -0.00053 0.00060 0.00005 -0.00015 0.00010 -0.00055 0.00087 -0.00032 -0.00002 -0.00013 0.00011 -0.00157 0.00077 0.00079 -0.00055 0.00046 0.00009 -0.00147 -0.00007 0.00152 -0.00485 0.00533 0.00073 0.00018 0.00040 -0.00016 -0.00057 -0.00027 -0.00023 0.00007 0.00035 0.00022 0.00013 -0.00018 -0.00068 -0.00055 -0.00005 0.00007 0.00134 -0.00069 0.00030 0.00061 -0.00142 -0.00042 -0.00481 0.00572 -0.00496 0.00557 2.63879 1.88223 2.38820 2.63331 2.64828 1.92758 2.66925 2.52851 2.67032 2.83298 2.76714 2.08561 2.08559 2.08715 2.05486 1.88140 1.89407 2.18466 2.20445 1.83436 1.81745 2.15778 2.30796 1.93803 2.18322 2.16193 1.93127 1.93118 1.95051 1.84750 1.90004 1.90010 1.94087 2.14792 2.19440 2.12289 1.98557 2.17470 -0.00360 -3.13776 0.00049 -3.14139 -3.14127 0.00003 -0.00032 3.14147 3.14144 0.00004 0.00032 -3.14131 0.00000 3.14139 -0.00051 3.14113 3.14141 -0.00014 2.12012 -2.12097 -0.00042 -1.02185 1.02024 3.14080 -0.00381 -3.13771 3.13774 0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000772 0.000143 0.007929 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.753347e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 5 6 7 7 7 8 9 15 9 5 8 10 6 8 6 7 9 11 12 13 14 1.3951 0.9958 1.264 1.3937 1.4017 1.0201 1.4125 1.3382 1.4132 1.4989 1.4651 1.1037 1.1037 1.1049 1.0874 -DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 9 5 5 8 6 3 3 6 4 4 5 5 5 5 11 11 12 3 3 4 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 15 8 10 10 8 6 7 7 5 9 9 11 12 13 12 13 13 4 14 14 2 6 6 107.8942 108.4966 125.1675 126.336 105.0664 104.1292 123.6402 132.2306 111.0727 125.0394 123.8879 110.6553 110.6559 111.7494 105.9437 108.8205 108.8228 111.2352 123.0403 125.7245 121.7168 113.7689 124.514 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 15 15 8 8 10 10 5 5 10 10 8 8 6 6 3 3 7 7 3 3 3 6 6 6 4 4 5 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 9 9 5 5 5 5 8 8 8 8 6 6 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 2 6 6 7 6 7 4 14 4 14 5 9 3 14 4 9 4 9 11 12 13 11 12 13 1 2 1 0.0718 -180.0859 -0.0139 -179.9987 -180.0043 0.0109 0.014 180.008 180.0042 -0.0017 -0.0017 -179.9966 -0.0074 179.9987 0.0098 180.0048 179.9927 -0.0122 121.3973 -121.4832 -0.0412 -58.5827 58.5367 179.9787 0.0577 -180.1051 180.0634 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15OO1NN2C3C3CC3C3HHHHHH/rB:;;;s3;s4s5;s5;s3s4;s1s2s6;s3;s7;s7;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.273018 0.000000 4.468068 4.276658 0.000000 2.711873 3.623810 2.220898 0.000000 3.658024 2.988632 1.366568 2.266504 0.000000 2.341404 2.392487 2.172618 1.372360 1.375002 0.000000 4.566082 3.121394 2.487562 3.716096 1.471932 2.609071 0.000000 3.993891 4.518252 1.367224 1.314543 2.203769 2.128444 3.614698 0.000000 1.369960 1.248317 3.570715 2.457779 2.506154 1.432199 3.226360 3.503692 0.000000 5.472815 5.117843 1.011424 3.187613 2.129424 3.157892 2.789470 2.126194 4.523417 0.000000 4.614676 2.948281 3.203669 4.161943 2.120661 2.969942 1.094643 4.218411 3.282471 3.541642 0.000000 4.615186 2.947178 3.204474 4.162438 2.120705 2.970159 1.094701 4.219341 3.282133 3.542646 1.774301 0.000000 5.584507 4.215391 2.614365 4.362313 2.136429 3.466551 1.095049 3.937642 4.273360 2.492615 1.768458 1.768450 0.000000 4.836278 5.575669 2.146353 2.137734 3.232880 3.183479 4.581312 1.080608 4.514007 2.538725 5.203800 5.204950 4.751164 0.000000 0.981097 2.369592 5.365245 3.691403 4.436468 3.200854 5.150463 4.965624 1.957304 6.358228 5.082133 5.082472 6.216130 5.817375 0.000000 2.7323212 1.5557003 0.9974979 -9.96133 -9.96001 -9.92925 -9.90957 -1.01276 -0.97468 -0.92213 -0.83268 -0.73725 -0.66305 -0.62350 -0.58157 -0.53681 -0.50533 -0.43904 -0.43187 -0.41777 -0.39416 -0.38658 -0.38477 -0.37012 -0.36026 -0.31829 -0.26994 -0.25900 -0.22769 -0.21878 -0.21321 -0.06065 -0.01735 0.03638 0.06057 0.07234 0.08617 0.11569 0.12618 0.14208 0.15891 0.17930 0.18009 0.20376 0.22887 0.23729 0.24733 0.26735 0.27548 0.29875 0.30295 0.30913 0.31260 0.32783 0.37691 0.38252 0.40282 0.43509 0.43705 0.48715 0.49021 0.50332 0.51067 0.52914 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3.633179 2.553075 2.540205 1.465125 3.239291 3.602387 0.000000 5.585700 5.121732 1.020149 3.238197 2.149617 3.204796 2.841920 2.167985 4.584332 0.000000 4.628064 2.850392 3.276963 4.247757 2.152189 3.014867 1.103688 4.319554 3.269032 3.612211 0.000000 4.626947 2.848239 3.277428 4.247741 2.152188 3.014626 1.103678 4.319811 3.268364 3.612901 1.762228 0.000000 5.651509 4.156806 2.683741 4.458356 2.166779 3.530586 1.104927 4.040131 4.300973 2.553654 1.796056 1.796074 0.000000 4.994553 5.660809 2.193047 2.161621 3.305334 3.244220 4.687443 1.087403 4.622291 2.600630 5.317698 5.318046 4.868893 0.000000 0.995849 2.369058 5.450959 3.829084 4.472018 3.238674 5.132407 5.108944 1.947291 6.442019 5.021111 5.019425 6.216812 5.986621 0.000000 2.6158331 1.5088124 0.9625868 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 101 101 102 102 102 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11532 LenC2= 2142 LenP2D= 7993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 101 101 101 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.329774925503 -453.281018904968 0.048756020535 -453.457958430466 -0.176939525498 -453.398885935054 0.059072495412 -453.505952395505 -0.107066460451 -453.526974423657 -0.021022028152 -453.527921850661 -0.000947427003 -453.528034379655 -0.000112528994 -453.528038462827 -0.000004083172 -453.528038945488 -0.000000482661 -453.528049207491 -0.000010262003 -453.528049281842 -0.000000074351 -453.528049256456 0.000000025386 -453.528049292557 -0.000000036101 -453.528049294671 -0.000000002113 -453.528049294725 -0.000000000054 -453.528049294737 -0.000000000013 -453.528049294733 0.000000000004 -453.528049295 18 4.522378630284e+02 -1.938089062384e+03 5.940596637576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783117. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76404984e+00 7.33559356e-01 1.25544870e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.003193077 -0.025842067 -0.000017749 0.005996912 0.025086353 -0.000054489 -0.016116007 0.006628336 0.000005442 0.005974740 -0.031737337 0.000066321 -0.006204748 0.028924110 0.000084776 0.018244933 -0.002414261 -0.000135450 0.000131611 0.010530024 -0.000068746 -0.024849898 -0.028851861 -0.000035081 0.014950830 0.002052342 0.000119252 -0.005560011 0.004152891 0.000000508 0.005208018 0.003824277 0.002349109 0.005195828 0.003813703 -0.002302213 -0.006334382 0.002243697 0.000002232 -0.002519619 -0.004902119 -0.000009759 0.009074871 0.006491912 -0.000004155 0.031737337 0.011580314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.536895431350 -453.536907219268 -0.000011787918 -453.536901614010 0.000005605257 -453.536909456201 -0.000007842191 -453.536909800501 -0.000000344300 -453.536909813952 -0.000000013451 -453.536909816063 -0.000000002110 -453.536909816605 -0.000000000543 -453.536909816618 -0.000000000013 -453.536909816625 -0.000000000007 -453.536909817 10 4.515466939627e+02 -1.921432862252e+03 5.861787524944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782034. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797563 -18.752460 -14.074850 -14.001945 -10.030246 -9.969817 -9.967674 -9.938909 -9.915288 -1.004730 -0.952583 -0.920911 -0.819881 -0.727902 -0.657251 -0.612175 -0.575088 -0.526261 -0.501044 -0.429882 -0.419618 -0.417237 -0.396861 -0.386784 -0.379007 -0.363756 -0.362480 -0.325023 -0.266225 -0.260837 -0.230182 -0.219807 -0.217833 -0.068025 -0.026963 0.034209 0.053488 0.055866 0.082500 0.107907 0.118157 0.136337 0.147139 0.159918 0.172296 0.199472 0.227873 0.233235 0.245384 0.254885 0.277056 0.279939 0.294727 0.302163 0.303038 0.317891 0.356686 0.382886 0.387899 0.422643 0.434370 0.459607 0.475106 0.483861 0.504445 0.525023 0.537680 0.575273 0.601180 0.618269 0.652571 0.674731 0.731309 0.742335 0.788694 0.799135 0.805163 0.815447 0.870338 0.892086 0.911212 0.993660 1.021901 1.060451 1.062738 1.101579 1.132000 1.153208 1.260549 1.327318 1.464357 1.615701 1.724289 22.313349 22.459512 22.540365 22.613621 22.675927 31.424042 31.540693 41.475397 41.549288 29.115931 29.117527 22.044697 22.046993 15.956985 15.956677 15.955471 15.953603 15.956085 2.494385 1.818397 2.838192 2.085451 1.666561 1.641951 1.625524 1.715432 1.854498 1.485618 1.779174 1.113579 1.672688 2.036783 1.550279 1.505639 1.191805 1.304849 2.354191 1.846477 2.228238 2.107085 2.315661 1.436922 2.092051 1.876985 1.323169 1.555309 2.085398 1.190306 1.531318 1.337810 1.335592 1.539740 2.476221 1.040892 1.244152 1.688323 1.270621 1.288933 1.679903 1.337675 2.582575 1.839456 1.835666 1.311009 1.379700 2.446126 1.374854 2.366111 2.451267 1.501530 2.939399 2.504571 2.548900 2.219813 2.089760 2.373498 2.997723 2.125800 2.586157 2.090373 2.606034 2.429502 2.737304 2.820870 2.846540 2.596938 2.707299 2.725717 2.965915 3.052124 2.776516 2.658338 2.529350 2.816388 2.739451 2.649252 2.786313 2.792398 3.675255 4.133632 4.842459 5.177480 57.412428 57.399724 57.402819 57.388912 57.389544 80.073502 80.069332 105.853485 105.842136 4.515466939627D+02 PT259.399S Tue Jun 6 22:42:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.393723 -0.269057 -0.373273 -0.002734 0.321664 -0.086675 -0.744703 -0.275590 0.130585 0.315080 0.265519 0.265563 0.206050 0.263440 0.377854 0.00000 -9.96982 -9.96767 -9.93891 -9.91529 -1.00473 -0.95258 -0.92091 -0.81988 -0.72790 -0.65725 -0.61218 -0.57509 -0.52626 -0.50104 -0.42988 -0.41962 -0.41724 -0.39686 -0.38678 -0.37901 -0.36376 -0.36248 -0.32502 -0.26622 -0.26084 -0.23018 -0.21981 -0.21783 -0.06802 -0.02696 0.03421 0.05349 0.05587 0.08250 0.10791 0.11816 0.13634 0.14714 0.15992 0.17230 0.19947 0.22787 0.23324 0.24538 0.25488 0.27706 0.27994 0.29473 0.30216 0.30304 0.31789 0.35669 0.38289 0.38790 0.42264 0.43437 0.45961 0.47511 0.48386 0.50444 0.52502 0.53768 0.57527 0.60118 0.61827 0.65257 0.67473 0.73131 0.74233 0.78869 0.79913 0.80516 0.81545 0.87034 0.89209 0.91121 0.99366 1.02190 1.06045 1.06274 1.10158 1.13200 1.15321 1.26055 1.32732 1.46436 1.61570 1.72429 22.31335 22.45951 22.54037 22.61362 22.67593 31.42404 31.54069 41.47540 41.54929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79756 -18.75246 -14.07485 -14.00194 -10.03025 -9.96982 -9.96767 -9.93891 -9.91529 -1.00473 -0.95258 -0.92091 -0.81988 -0.72790 -0.65725 -0.61218 -0.57509 -0.52626 -0.50104 -0.42988 -0.41962 -0.41724 -0.39686 -0.38678 -0.37901 -0.36376 -0.36248 -0.32502 -0.26622 -0.26084 -0.23018 -0.21981 -0.21783 -0.06802 -0.02696 0.03421 0.05349 0.05587 0.08250 0.10791 0.11816 0.13634 0.14714 0.15992 0.17230 0.19947 0.22787 0.23324 0.24538 0.25488 0.27706 0.27994 0.29473 0.30216 0.30304 0.31789 0.35669 0.38289 0.38790 0.42264 0.43437 0.45961 0.47511 0.48386 0.50444 0.52502 0.53768 0.57527 0.60118 0.61827 0.65257 0.67473 0.73131 0.74233 0.78869 0.79913 0.80516 0.81545 0.87034 0.89209 0.91121 0.99366 1.02190 1.06045 1.06274 1.10158 1.13200 1.15321 1.26055 1.32732 1.46436 1.61570 1.72429 22.31335 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13239 0.85933 0.95761 0.89307 1.01243 1.15949 1.26716 0.22125 0.38115 0.51165 1.13253 0.85919 0.97293 0.86347 1.25956 1.07946 1.03639 0.41214 0.26330 0.39422 1.15922 0.83106 0.83995 0.71721 0.99850 0.99351 1.11453 0.16920 0.12252 0.45850 1.15988 0.83019 0.89644 0.76963 0.95993 1.07555 0.85148 -0.00805 0.21744 0.28190 1.17443 0.81409 0.76505 0.30799 0.81658 0.92534 0.80304 -0.02608 -0.10395 0.19048 1.17426 0.81410 0.75276 0.43529 0.89796 0.84135 0.88234 0.00388 0.02164 0.25319 1.17416 0.81437 0.72544 0.69957 0.94233 0.85223 0.94952 0.19324 0.13386 0.24673 1.17438 0.81428 0.77671 0.42243 0.91323 0.82619 0.84031 0.13686 0.10075 0.22679 1.17462 0.81387 0.80492 0.23990 0.90221 0.81268 0.73314 0.14559 0.06648 0.17842 0.49015 0.19726 0.50276 0.23156 0.50275 0.23146 0.50961 0.28755 0.51060 0.22637 0.47522 0.14850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.395523 -0.273194 -0.404195 -0.034387 0.333039 -0.076777 -0.731458 -0.231914 0.128182 0.312594 0.265681 0.265793 0.202841 0.263032 0.376285 0.00000 -1.71612023e+00 8.14396151e-01 -2.51858428e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3619 2.0700 -0.0006 4.8282 -35.2770 -56.7948 -53.0940 -4.2961 -0.0004 0.0062 13.1116 -8.4062 -4.7054 -4.2961 -0.0004 0.0062 -5.1920 9.4255 -0.0653 -17.6671 -20.2182 -0.0431 5.8996 0.3064 -0.0295 0.0063 -578.6204 -565.6921 -57.4819 -51.1385 -0.0436 12.6063 0.0096 -0.0128 0.0003 -222.8449 -155.9806 -102.0099 0.0219 -0.0106 1.5271 0 -453.5369098 7.097E-9 2.88E-4 9.7481373,-6.2498168,-3.4983204,-3.1940108,-0.0002633,0.0046269 C01 [X(C5H6N2O2)] -1.7161202 0.8143962 -0.0002519 @ 0.000489266 -0.000697434 0.000093775 0.000107544 -0.000283418 0.000132579 0.000212635 -0.000084457 -0.000030758 -0.000250775 0.000245554 0.000008350 -0.000103241 -0.000340259 0.000038933 0.000497170 -0.000130525 0.000084766 -0.000310632 0.000210872 0.000000029 0.000056874 0.000158245 0.000017463 -0.001021489 0.000950243 -0.000343871 0.000048035 -0.000075513 -0.000005100 0.000046962 0.000034932 -0.000072154 0.000049000 0.000027622 0.000071135 0.000195502 -0.000085357 0.000000594 0.000021605 0.000000128 -0.000000728 -0.000038457 0.000069367 0.000004987 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15OO1NN2C3C3CC3C3HHHHHH/rB:;;;s3;s4s5;s5;s3s4;s1s2s6;s3;s7;s7;s7;s8;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073825 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15OO1NN2C3C3CC3C3HHHHHH/rB:;;;s3;s4s5;s5;s3s4;s1s2s6;s3;s7;s7;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25048.inp" -scrdir="/scratch/" chk=000073825-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000991 0.000286 0.002961 0.001050 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.096263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.1705133888 102 240 102 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15OO1NN2C3C3CC3C3HHHHHH/rB:;;;s3;s4s5;s5;s3s4;s1s2s6;s3;s7;s7;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.323392 0.000000 4.576900 4.294324 0.000000 2.840970 3.712803 2.261536 0.000000 3.732119 2.972169 1.393686 2.329768 0.000000 2.395985 2.417173 2.213837 1.412522 1.413202 0.000000 4.613076 3.054195 2.550206 3.804065 1.498896 2.662938 0.000000 4.136648 4.592740 1.401738 1.338219 2.268650 2.183747 3.710008 0.000000 1.395148 1.263957 3.633179 2.553075 2.540206 1.465125 3.239291 3.602387 0.000000 5.585700 5.121732 1.020150 3.238197 2.149617 3.204796 2.841919 2.167985 4.584333 0.000000 4.628064 2.850391 3.276962 4.247756 2.152189 3.014867 1.103689 4.319554 3.269032 3.612211 0.000000 4.626947 2.848239 3.277429 4.247741 2.152189 3.014626 1.103678 4.319811 3.268364 3.612901 1.762229 0.000000 5.651509 4.156805 2.683741 4.458356 2.166779 3.530585 1.104926 4.040131 4.300973 2.553654 1.796056 1.796074 0.000000 4.994553 5.660809 2.193047 2.161621 3.305333 3.244220 4.687443 1.087403 4.622291 2.600631 5.317698 5.318046 4.868893 0.000000 0.995849 2.369058 5.450959 3.829085 4.472019 3.238674 5.132407 5.108944 1.947291 6.442020 5.021111 5.019425 6.216812 5.986621 0.000000 C5H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15OO1NN2C3C3CC3C3HHHHHH/rB:;;;s3;s4s5;s5;s3s4;s1s2s6;s3;s7;s7;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 2.6158333 1.5088124 0.9625869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11532 LenC2= 2142 LenP2D= 7993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 101 101 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.345935728239 -453.274701394163 0.071234334076 -453.461041067613 -0.186339673450 -453.396063545933 0.064977521679 -453.518763816758 -0.122700270824 -453.535335080183 -0.016571263425 -453.536783628219 -0.001448548036 -453.536919037963 -0.000135409743 -453.536926650404 -0.000007612442 -453.536927665707 -0.000001015303 -453.536909821692 0.000017844015 -453.536909860115 -0.000000038423 -453.536909860605 -0.000000000490 -453.536909889915 -0.000000029310 -453.536909894123 -0.000000004208 -453.536909894264 -0.000000000141 -453.536909894275 -0.000000000012 -453.536909894273 0.000000000003 -453.536909894 18 4.515467174393e+02 -1.921432938619e+03 5.861787978962e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14782202. IVT= 51388 IEndB= 51388 NGot= 4160749568 MDV= 4146898550 LenX= 4146898550 LenY= 4146887705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14774299. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 1.82D+02 9.03D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 9.62D+01 2.73D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 3.26D-01 8.02D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 2.96D-04 3.25D-03. 33 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 3.97D-08 4.23D-05. 8 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 2.44D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 5.91D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.318 1.858 83.248 0.002 0.001 36.058 180.112 2.779 170.059 0.005 -0.022 53.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT218.600S Tue Jun 6 22:44:08 2017 -18.79756 -18.75246 -14.07485 -14.00194 -10.03025 -9.96982 -9.96767 -9.93891 -9.91528 -1.00473 -0.95258 -0.92091 -0.81988 -0.72790 -0.65725 -0.61218 -0.57509 -0.52626 -0.50105 -0.42988 -0.41962 -0.41724 -0.39686 -0.38678 -0.37901 -0.36376 -0.36248 -0.32502 -0.26623 -0.26084 -0.23018 -0.21981 -0.21783 -0.06803 -0.02696 0.03421 0.05349 0.05586 0.08250 0.10791 0.11816 0.13634 0.14714 0.15992 0.17230 0.19947 0.22788 0.23324 0.24539 0.25489 0.27706 0.27994 0.29474 0.30217 0.30304 0.31789 0.35668 0.38291 0.38790 0.42265 0.43437 0.45961 0.47511 0.48387 0.50444 0.52502 0.53767 0.57527 0.60117 0.61827 0.65258 0.67473 0.73131 0.74234 0.78869 0.79913 0.80517 0.81545 0.87033 0.89209 0.91122 0.99366 1.02189 1.06045 1.06273 1.10158 1.13199 1.15320 1.26054 1.32731 1.46437 1.61569 1.72428 22.31335 22.45951 22.54037 22.61362 22.67593 31.42404 31.54069 41.47540 41.54929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.395521 -0.273193 -0.404224 -0.034403 0.333072 -0.076802 -0.731401 -0.231908 0.128192 0.312601 0.265669 0.265781 0.202823 0.263037 0.376276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.019244 -0.273193 -0.091623 -0.034403 0.333072 -0.076802 0.002872 0.031129 0.128192 0.00000 -1.75022493e+00 7.38294523e-01 -2.51665029e-04 9.63181023e+01 1.85754977e+00 8.32480311e+01 2.43682055e-03 7.77172094e-04 3.60581871e+01 -47.5476 -4.6421 -0.0011 -0.0009 -0.0008 3.6207 13.1492 67.9196 171.8911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.3471 67.8565 171.8906 180.4990 255.8478 301.3532 414.5068 495.5940 568.3111 635.3201 642.1169 663.1888 686.0798 691.6199 758.0219 788.1899 905.4607 973.0266 1016.6943 1040.6051 1074.3695 1135.4229 1209.7437 1245.5695 1318.7952 1346.6043 1402.2316 1412.8386 1447.4298 1452.1161 1482.5514 1561.6491 1624.5429 2991.9309 3083.0755 3089.3910 3239.7762 3515.0420 3576.4596 1.0216 8.1682 4.8989 5.1993 3.4962 3.8057 7.1326 5.2487 1.3698 3.4304 4.9865 3.2996 1.1582 4.5843 6.6564 1.4816 6.8182 1.7459 3.4775 1.4701 1.7623 3.1013 2.2195 1.9589 2.3560 3.5640 6.1820 1.2223 1.0420 2.0950 1.4425 6.0200 7.6794 1.0369 1.0971 1.1002 1.0990 1.0639 1.0819 0.0013 0.0222 0.0853 0.0998 0.1348 0.2036 0.7220 0.7596 0.2607 0.8158 1.2114 0.8550 0.3212 1.2920 2.2535 0.5423 3.2935 0.9739 2.1179 0.9379 1.1985 2.3557 1.9138 1.7906 2.4143 3.8077 7.1618 1.4375 1.2862 2.6028 1.8680 8.6499 11.9409 5.4689 6.1445 6.1871 6.7961 7.7448 8.1538 0.1622 4.0269 5.1659 13.9440 4.2884 5.8362 10.1303 3.4244 69.6944 0.0469 34.2076 120.8977 83.0635 13.6723 13.4479 21.3225 38.0863 20.6941 270.9319 6.8576 9.0060 46.9285 17.2438 13.0548 41.3320 18.2215 42.5171 11.1546 15.7972 73.7898 5.8963 83.2505 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